CCDC GOLD Ligand Prep

This component takes SMILES strings as input and prepares high-quality 3D structures suitable as input to GOLD. As well as a SMILES column, the input table must include a column containing unique names for the ligands.

The prepared ligand structures will be included in the output table in a column called 'gold_input'.

Note that, at present, this component only handles generation of 3D structures. Thus, the required protonation state and tautomer of the input ligand must be specified in the input SMILES. In addition, if stereochemistry is not completely specified in the input, an arbitrary stereoisomer will be created.

Input ports

1. Type: Table
   Port 1
   The input table must include a column containing SMILES strings and another containing unique names for the ligands.

Output ports

1. Type: Table
   Port 1
   The output table will include a column 'gold_input' containing the ligands, in MOL2 format, ready for GOLD docking.